(3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate

C4H5F3N2O8S — CID 12683288

IUPAC(3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])C(CO)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C4H5F3N2O8S/c5-4(6,7)18(15,16)17-2-3(1-10,8(11)12)9(13)14/h10H,1-2H2
InChIKeyYELKYVKIAFYBSZ-UHFFFAOYSA-N
MW298.15 g/mol
LogP-0.91
Rot. Bonds6

About (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate

(3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate (PubChem CID 12683288) has the molecular formula C4H5F3N2O8S and a molecular weight of 298.15 g/mol. Its IUPAC name is (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate
PubChem CID12683288
Molecular FormulaC4H5F3N2O8S
Molecular Weight298.15 g/mol
Exact Mass297.97
IUPAC Name(3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])C(CO)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C4H5F3N2O8S/c5-4(6,7)18(15,16)17-2-3(1-10,8(11)12)9(13)14/h10H,1-2H2
InChIKeyYELKYVKIAFYBSZ-UHFFFAOYSA-N
XLogP-0.91
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-2-nitro-1,3-propanediol monotriflate
CID 12683275
[2,2-Dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12683287
[2-(Hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12683289
[3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate
CID 12683290
2-Fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid
CID 86737245

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate?
The IUPAC name of (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate (CID 12683288) is (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate?
The canonical SMILES for (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate is O=[N+]([O-])C(CO)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate?
The InChIKey is YELKYVKIAFYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N2O8S/c5-4(6,7)18(15,16)17-2-3(1-10,8(11)12)9(13)14/h10H,1-2H2.
What are the key properties of (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate?
(3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate has a molecular weight of 298.15 g/mol, XLogP of -0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate is sourced from PubChem (CID 12683288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).